element(s):
['Ca', 'Si']
AFLOW prototype label:
AB_oC8_63_c_c
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5463', '2.3635044', '0.85665266', '0.13886994', '0.43086519']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'Si']
representative atom coordinates =  [[0.         0.13886994 0.25      ]
 [0.         0.43086519 0.25      ]]
spacegroup =  63
cell =  [[4.5463, 0, 0], [0, 10.7452, 0], [0, 0, 3.8946]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:37:40      -30.524351         1.178660
BFGS:    1 15:37:40      -30.616228         0.820584
BFGS:    2 15:37:40      -30.736168         0.322670
BFGS:    3 15:37:40      -30.743773         0.278928
BFGS:    4 15:37:40      -30.767692         0.304804
BFGS:    5 15:37:41      -30.771204         0.246552
BFGS:    6 15:37:41      -30.777386         0.222275
BFGS:    7 15:37:41      -30.782088         0.298358
BFGS:    8 15:37:41      -30.789241         0.383152
BFGS:    9 15:37:41      -30.795725         0.404975
BFGS:   10 15:37:41      -30.804148         0.374883
BFGS:   11 15:37:41      -30.812711         0.314384
BFGS:   12 15:37:42      -30.821388         0.277076
BFGS:   13 15:37:42      -30.829637         0.245548
BFGS:   14 15:37:42      -30.836572         0.167289
BFGS:   15 15:37:42      -30.840247         0.118047
BFGS:   16 15:37:42      -30.840856         0.105173
BFGS:   17 15:37:42      -30.841620         0.095181
BFGS:   18 15:37:43      -30.842363         0.088834
BFGS:   19 15:37:43      -30.844258         0.086126
BFGS:   20 15:37:43      -30.845954         0.066786
BFGS:   21 15:37:43      -30.846754         0.021886
BFGS:   22 15:37:44      -30.846837         0.003377
BFGS:   23 15:37:44      -30.846836         0.000422
BFGS:   24 15:37:44      -30.846835         0.000085
BFGS:   25 15:37:44      -30.846835         0.000027
BFGS:   26 15:37:44      -30.846835         0.000002
BFGS:   27 15:37:44      -30.846835         0.000000
BFGS:   28 15:37:45      -30.846835         0.000000
Minimization converged after 28 steps.
Maximum force component: 4.276576207402367e-09 eV/Angstrom
Maximum stress component: 2.0728720536986352e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si']
basis =  [[7.52316385e-37 1.48090025e-01 2.50000000e-01]
 [1.65439167e-35 8.51909975e-01 7.50000000e-01]
 [5.00000000e-01 6.48090025e-01 2.50000000e-01]
 [5.00000000e-01 3.51909975e-01 7.50000000e-01]
 [0.00000000e+00 4.37828796e-01 2.50000000e-01]
 [0.00000000e+00 5.62171204e-01 7.50000000e-01]
 [5.00000000e-01 9.37828796e-01 2.50000000e-01]
 [5.00000000e-01 6.21712036e-02 7.50000000e-01]]
cellpar =  Cell([[4.268713733450494, -4.6454286384111066e-36, 0.0], [8.570827328528574e-36, 10.829603243734987, 0.0], [0.0, 0.0, 3.9957784702752197]])
forces =  [[ 1.43524522e-45  1.81349310e-09  4.92517722e-32]
 [-1.43524522e-45 -1.81349310e-09 -9.85035444e-32]
 [ 1.43524522e-45  1.81349310e-09  0.00000000e+00]
 [-1.43524522e-45 -1.81349310e-09 -9.85035444e-32]
 [-3.15695754e-31  4.27657621e-09 -3.94014178e-31]
 [ 1.05231918e-31 -4.27657621e-09  3.94014178e-31]
 [-2.10463836e-31  4.27657621e-09 -1.97007089e-31]
 [-3.42003734e-31 -4.27657621e-09  1.97007089e-31]]
stress =  [-2.07287205e-10 -1.34736823e-10 -1.70424791e-10  0.00000000e+00
  0.00000000e+00 -5.22268943e-46]
energy per atom =  -3.765242461554728
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0